[gmx-users] the atomic charges in ligand
leafyoung at yahoo.com
Wed Jul 11 11:24:55 CEST 2007
They use Gaussian primarily. A good example is AMBER, which is
considered as quite convenient.
Check its Tutorial and Example section.
After obtaining topology in AMBER format, we use ambconv (available from
GROMACS' website) to convert to GROMACS' format.
On 7/11/2007 4:55 PM, Rui Li wrote:
> Dear all,
> In some papers, authors often said that the atomic charges in ligand were derived
> from the electrostatic potential that was determined by QM calculation. Who can
> tell me the detail of this calculation?
> If I know the atomic charges, Can I use them in my top file?
> Any reply is appreciated
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